Zeitschriftenartikel (370)
2004
Zeitschriftenartikel
50 (7), S. 1346 - 1355 (2004)
Equation-Free: The Computer-Aided Analysis of Complex Multiscale Systems. AIChE-Journal
Zeitschriftenartikel
86 (6), S. 3444 - 3460 (2004)
Prediction of charge-induced molecular alignment of biomolecules dissolved in dilute liquid-crystalline phases. Biophysical Journal (Annual Meeting Abstracts)
Zeitschriftenartikel
86 (2), S. 681 - 689 (2004)
Diffusion and electrophoretic mobility of single-stranded RNA from molecular dynamics simulations. Biophysical Journal (Annual Meeting Abstracts)
Zeitschriftenartikel
120 (2), S. 516 - 523 (2004)
From transition paths to transition states and rate coefficients. The Journal of Chemical Physics
Zeitschriftenartikel
108 (2), S. 544 - 549 (2004)
Methane Partitioning and ransport in Hydrated Carbon Nanotubes. The Journal of Physical Chemistry B 2003
Zeitschriftenartikel
100 (18), S. 10175 - 10180 (2003)
Osmotic water transport through carbon nanotube membranes. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
85 (1), S. 5 - 15 (2003)
Kinetics from nonequilibrium single-molecule pulling experiments. Biophysical Journal (Annual Meeting Abstracts)
Zeitschriftenartikel
118 (23), S. 10762 - 10773 (2003)
Coarse molecular dynamics of a peptide fragment: Free energy, kinetics, and long-time dynamics computations. The Journal of Chemical Physics
Zeitschriftenartikel
1604 (2), S. 61 - 65 (2003)
Water-gated mechanism of proton translocation by cytochrome c oxidase. Biochimica et Biophysica Acta: BBA
Zeitschriftenartikel
665 (1), S. 267 - 272 (2003)
Random Walk Model for Single‐File Transport of Water Molecules through Carbon Nanotubes. AIP Conference Proceedings
Zeitschriftenartikel
125 (13), S. 3931 - 3940 (2003)
Protein side-chain motion and hydration in proton-transfer pathways. Results for cytochrome p450cam. Journal of the American Chemical Society
Zeitschriftenartikel
90 (10), 105902 (2003)
Proton transport through water-filled carbon nanotubes. Physical Review Letters
Zeitschriftenartikel
318 (1), S. 293 - 301 (2003)
Dynamic proton transfer pathways in proteins: role of sidechain conformational fluctuations. Physica A: Statistical and Theoretical Physics 2002
Zeitschriftenartikel
117 (23), S. 10789 - 10795 (2002)
Filling and emptying kinetics of carbon nanotubes in water. The Journal of Chemical Physics
Zeitschriftenartikel
89 (6), 064503 (2002)
Single-file transport of water molecules through a carbon nanotube. Physical Review Letters
Zeitschriftenartikel
124 (23), S. 6563 - 6568 (2002)
Peptide loop-closure kinetics from microsecond molecular dynamics simulations in explicit solvent. Journal of the American Chemical Society
Zeitschriftenartikel
41 (9), S. 2956 - 2961 (2002)
Hydrophobicity maps of the N-peptide coiled coil of HIV-1 gp41. Biochemistry
Zeitschriftenartikel
28 (1-2), S. 81 - 90 (2002)
Fast-growth Thermodynamic Integration∶ Results for Sodium Ion Hydration. Molecular Simulation 2001
Zeitschriftenartikel
414 (6860), S. 188 - 190 (2001)
Water conduction through the hydrophobic channel of a carbon nanotube. Nature
Zeitschriftenartikel
114 (17), S. 7330 - 7337 (2001)
Fast-growth thermodynamic integration: Error and efficiency analysis. The Journal of Chemical Physics
Zeitschriftenartikel
98 (7), S. 3658 - 3661 (2001)
Free energy reconstruction from nonequilibrium single-molecule pulling experiments. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
42 (1), S. 77 - 84 (2001)
Helix nucleation kinetics from molecular simulations in explicit solvent. Proteins: Structure, Function, and Genetics 2000
Zeitschriftenartikel
85 (12), S. 2637 - 2640 (2000)
Conformational diffusion and helix formation kinetics. Physical Review Letters
Zeitschriftenartikel
258 (2), S. 349 - 370 (2000)
New perspectives on hydrophobic effects. Chemical Physics
Zeitschriftenartikel
39 (27), S. 7863 - 7867 (2000)
Proton translocation by cytochrome c oxidase can take place without the conserved glutamic acid in subunit I. Biochemistry
Zeitschriftenartikel
38 (3), S. 261 - 272 (2000)
Water penetration and escape in proteins. Proteins: Structure, Function, and Genetics
Zeitschriftenartikel
122 (5), S. 966 - 967 (2000)
The Hydration Number of Li+ in Liquid Water. Journal of the American Chemical Society
Zeitschriftenartikel
112 (3), S. 1574 - 1578 (2000)
Microscopic density fluctuations and solvation in polymeric fluids. The Journal of Chemical Physics 1999
Zeitschriftenartikel
77 (2), S. 645 - 654 (1999)
Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes. Biophysical Journal (Annual Meeting Abstracts)
Zeitschriftenartikel
36 (2), S. 175 - 191 (1999)
Conformational dynamics of cytochrome c: Correlation to hydrogen exchange. Proteins: Structure, Function, and Genetics
Zeitschriftenartikel
121 (26), S. 6299 - 6305 (1999)
Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models. Journal of the American Chemical Society
Zeitschriftenartikel
103 (18), S. 3520 - 3523 (1999)
Molecular realism in default models for information theories of hydrophobic effects. The Journal of Physical Chemistry B
Zeitschriftenartikel
78 (1), S. 21 - 32 (1999)
Temperature dependence of the solubility of non-polar gases in water. Biophysical Chemistry 1998
Zeitschriftenartikel
102, S. 10469 - 10489 (1998)
Hydrophobic Effects on a Molecular Scale. The Journal of Physical Chemistry B
Zeitschriftenartikel
102 (41), S. 7885 - 7895 (1998)
Molecular Theories and Simulation of Ions and Polar Molecules in Water. The Journal of Physical Chemistry A
Zeitschriftenartikel
109 (7), S. 2791 - 2797 (1998)
Pressure calculation in polar and charged systems using Ewald summation: Results for the extended simple point charge model of water. The Journal of Chemical Physics
Zeitschriftenartikel
1365 (1), S. 255 - 260 (1998)
Structure and dynamics of a proton shuttle in cytochrome c oxidase. Biochimica et Biophysica Acta, Bioenergetics
Zeitschriftenartikel
80 (19), S. 4193 - 4196 (1998)
Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water. Physical Review Letters
Zeitschriftenartikel
95 (4), S. 1552 - 1555 (1998)
The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
108 (4), S. 1552 - 1561 (1998)
Free energy of hydration of a molecular ionic solute: Tetramethylammonium ion. The Journal of Chemical Physics 1997
Zeitschriftenartikel
92 (5), S. 941 - 946 (1997)
Lekner summation of Coulomb interactions in partially periodic systems. Molecular Physics
Zeitschriftenartikel
107 (21), S. 9275 - 9277 (1997)
Ion sizes and finite-size corrections for ionic-solvation free energies. The Journal of Chemical Physics
Zeitschriftenartikel
107 (2), S. 225 - 239 (1997)
Multi-basin dynamics of a protein in a crystal environment. Physica D: Nonlinear Phenomena
Zeitschriftenartikel
119 (36), S. 8523 - 8527 (1997)
Multistate Gaussian Model for Electrostatic Solvation Free Energies. Journal of the American Chemical Society
Zeitschriftenartikel
414 (2), S. 275 - 280 (1997)
Bound water in the proton translocation mechanism of the haem-copper oxidases. FEBS Letters
Zeitschriftenartikel
101 (16), S. 3017 - 3020 (1997)
Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules. The Journal of Physical Chemistry B
Zeitschriftenartikel
94 (6), S. 2133 - 2138 (1997)
Identification of a functional water channel in cytochrome P450 enzymes. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
27 (4), S. 471 - 480 (1997)
Hydration of an α-Helical peptide: comparison of theory and molecular dynamics simulation. Proteins: Structure, Function, and Bioinformatics
Zeitschriftenartikel
64 (1), S. 121 - 141 (1997)
Boundary integral methods for the Poisson equation of continuum dielectric solvation models. International Journal of Quantum Chemistry 1996
Zeitschriftenartikel
77 (24), S. 4966 - 4968 (1996)
Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding. Physical Review Letters
Zeitschriftenartikel
93 (17), S. 8951 - 8955 (1996)
An information theory model of hydrophobic interactions. Proceedings of the National Academy of Sciences of the United States of America
Zeitschriftenartikel
105 (5), S. 2004 - 2010 (1996)
Calculation of free‐energy differences from computer simulations of initial and final states. The Journal of Chemical Physics
Zeitschriftenartikel
9 (4), S. 275 - 286 (1996)
Three-dimensional model of a selective theophylline-binding RNA molecule. Journal of Molecular Recognition
Zeitschriftenartikel
53 (5), S. R4310 - R4313 (1996)
Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes. Physical Review E
Zeitschriftenartikel
103, S. 125 - 139 (1996)
Hydrophobic interactions: conformational equilibria and the association of non-polar molecules in water. Faraday Discussions
Zeitschriftenartikel
463 (1996)
Hydration of Biological Macromolecules: From Small Solutes to Proteins and Nucleic Acids. MRS Online Proceedings Library (OPL)
Zeitschriftenartikel
36 (3), S. 285 - 291 (1996)
Electrostatic potential of a homogeneously charged square and cube in two and three dimensions. Journal of Electrostatics
Zeitschriftenartikel
103, S. 175 - 189 (1996)
A statistical mechanical description of biomolecular hydration. Faraday Discussions
Zeitschriftenartikel
100 (4), S. 1206 - 1215 (1996)
Free Energy of Ionic Hydration. The Journal of Physical Chemistry 1995
Zeitschriftenartikel
68 (5), S. 1639 - 1652 (1995)
Hydration of nucleic acid fragments: comparison of theory and experiment for high-resolution crystal structures of RNA, DNA, and DNA-drug complexes. Biophysical Journal
Zeitschriftenartikel
235 (3), S. 297 - 302 (1995)
The numerical accuracy of truncated Ewald sums for periodic systems with long-range Coulomb interactions. Chemical Physics Letters
Zeitschriftenartikel
99 (38), S. 14188 - 14194 (1995)
Hydration free energy of water. The Journal of Physical Chemistry 1994
Zeitschriftenartikel
50 (6), S. 5085 - 5095 (1994)
Statistical mechanical treatment of the structural hydration of biological macromolecules: Results for B-DNA. Physical Review E
Zeitschriftenartikel
51 (2), S. 147 - 165 (1994)
Ion pair potentials-of-mean-force in water. Biophysical Chemistry
Zeitschriftenartikel
6 (23A), S. A141 - A144 (1994)
Computer simulation of aqueous Na-Cl electrolytes. Journal of Physics: Condensed Matter
Zeitschriftenartikel
11 (6), S. 1327 - 1344 (1994)
An Extension of the Rigorous Base-unit Oriented Description of Nucleic Acid Structures. Journal of Biomolecular Structure and Dynamics
Zeitschriftenartikel
81 (5), S. 1155 - 1163 (1994)
Computer simulations do not support Cl-Cl pairing in aqueous NaCl solution. Molecular Physics
Zeitschriftenartikel
49 (1), S. 591 - 596 (1994)
Computation of the water density distribution at the ice-water interface using the potentials-of-mean-force expansion. Physical Review E 1993
Zeitschriftenartikel
1 (2), S. 107 - 118 (1993)
The localization of chromosome domains in human interphase nuclei. Semi-automated two-dimensional image acquisition and analysis of fluorescence in situ hybridization signals. Bioimaging
Zeitschriftenartikel
1 (2), S. 96 - 106 (1993)
The localization of chromosome domains in human interphase nuclei. Three-dimensional distance determinations of fluorescence in situ hybridization signals from confocal laser scanning microscopy. Bioimaging
Zeitschriftenartikel
98 (1), S. 581 - 591 (1993)
Correlations and free energies in restricted primitive model descriptions of electrolytes. The Journal of Chemical Physics 1992
Zeitschriftenartikel
77 (4), S. 769 - 785 (1992)
Pair correlations in an NaCl-SPC water model: Simulations versus extended RISM computations. Molecular Physics
Zeitschriftenartikel
75 (3), S. 633 - 651 (1992)
An extended RISM study of simple electrolytes: pair correlations in a NaCl-SPC water model. Molecular Phylogenetics and Evolution Buchkapitel (11)
2019
Buchkapitel
2022, S. 341 - 352. Springer (2019)
Inferring Structural Ensembles of Flexible and Dynamic Macromolecules Using Bayesian, Maximum Entropy, and Minimal-Ensemble Refinement Methods. In: Methods in Molecular Biology, Bd. 2012
Buchkapitel
Non-equilibrium molecular dynamics for biomolecular systems using fluctuation theorems. In: Hierarchical Methods for Dynamics in Complex Molecular Systems: IAS Winter School, 5 – 9 March 2012 Forschungszentrum Jülich GmbH Lecture Notes, S. 269 - 279 (Hg. Grotendorst, J.). Forschungszentrum Jülich, Jülich (2012)
2008
Buchkapitel
Thermodynamics and kinetics of single-molecule force spectroscopy. In: Theory and Evaluation of Single-molecule Signals, S. 139 - 178 (Hg. Barkai, E.; Brown, F.; Orrit, M.; Yang, H.). World Scientific, New Jersey (2008)
Buchkapitel
59, S. 713 - 740. Annual Reviews., Palo Alto, Calif. [etc.] (2008)
Water in nonpolar confinement: from nanotubes to proteins and beyond. In: Annual Review of Physical Chemistry, Bd. 2007
Buchkapitel
Nonequilibrium Methods for Equilibrium Free Energy Calculations. In: Free Energy Calculations: Theory and Applications in Chemistry and Biology, S. 171 - 198 (Hg. Chipot, C.; Pohorille, A.). Springer, Berlin, Heidelberg (2007)
2005
Buchkapitel
Equation-Free Modeling For Complex Systems. In: Handbook of Materials Modeling: Methods, S. 1453 - 1475 (Hg. Yip, S.). Springer Netherlands, Dordrecht (2005)
2001
Buchkapitel
Theoretical and Computational Methods of Biomolecular Hydration. In: Water in Biomaterials Surface Science, S. 25 - 52 (Hg. Morra, M.) (2001)
1999
Buchkapitel
Theories of Hydrophobic Effects and the Description of Free Volume in Complex Liquids. In: New Approaches to Problems in Liquid State Theory: Inhomogeneities and Phase Separation in Simple, Complex and Quantum Fluids, S. 407 - 420 (Hg. Caccamo, C.; Hansen, J.-P.; Stell, G.). Springer Netherlands, Dordrecht (1999)
Buchkapitel
2, S. 193 - 217 (Hg. Papa, S.; Guerrieri, F.; Tager, J. M.). Springer, New York (1999)
Oxygen Reduction and Proton Translocation by the Heme-Copper Oxidases. In: Frontiers of Cellular Bioenergetics: Molecular Biology, Biochemistry, and Physiopathology, Bd. 1996
Buchkapitel
64, S. 299 - 308 (Hg. Schoenborn, B. P.; Knott, R. B.). Springer, Boston, MA (1996)
Theoretical Description of Biomolecular Hydration. In: Neutrons in Biology, Bd. 1995
Buchkapitel
Potential-of-mean-force description of ionic interactions and structural hydration in biomolecular systems. In: Nonlinear Excitations in Biomolecules, S. 83 - 99 (Hg. Peyrard, M.). Springer, Berlin (1995)
Konferenzband (2)
1999
Konferenzband
Simulation and theory of electrostatic interactions in solution: computational chemistry, biophysics, and aqueous solutions. AIP Conference Proceedings; 492, Sante Fe, New Mexico (USA, 23. Juni 1999 - 25. Juni 1999. American Institute of Physics, Melville (1999), 534 S.
Konferenzband
Biological physics: third international symposium. AIP Conference Proceedings; 487, Sante Fe, New Mexico (USA, 1999-09. American Institute of Physics, Melville (1999), 290 S.
Konferenzbeitrag (5)
2020
Konferenzbeitrag
11246, UNSP 112460N (Hg. Gregor, I.; Koberling, F.; Erdmann, R.). SPIE BIOS, San Francisco, Carlifornia, United States, 01. Februar 2020 - 02. Februar 2020. Spie-Int Soc Optical Engineering, Bellingham (2020)
Quantitative single-molecule localization microscopy reports on protein numbers in signaling protein complexes. In: Proceedings of SPIE: Single molecule spectroscopy and superresolution imaging XIII, Bd. 2017
Konferenzbeitrag
10071, 100710K. SPIE BiOS, 2017, San Francisco, California, United States, 28. Januar 2017 - 02. Februar 2017. (2017)
Molecular counting of membrane receptor subunits with single-molecule localization microscopy. In: Proceedings SPIE 10071, Single Molecule Spectroscopy and Superresolution Imaging X, Bd. 2005
Konferenzbeitrag
5592, S. 214 - 219. International Society for Optics and Photonics (2005)
Simulations of nanoscale flow: water, proton, and biopolymer transport through carbon nanotube membranes. In: Nanofabrication: Technologies, Devices, and Applications, Bd. 1996
Konferenzbeitrag
Hydrophobic & hydrophilic: Theoretical models of solvation for molecular biophysics. In: 2. International Congress on Theoretical Chemical Physics, New Orleans, LA (United States), 9-13 Mar 1996. (1996)
Konferenzbeitrag
Hydrophobic ampersand hydrophilic: Theoretical models of solvation for molecular biophysics. In: Second international congress on theoretical chemical physics - ICTCP II; New Orleans, LA (United States); 9-13 Mar 1996. (1996)
Bericht (5)
1997
Bericht
Computer simulation of protein solvation, hydrophobic mapping, and the oxygen effect in radiation biology. Los Alamos National Laboratory, Los Alamos (1997), 22 S.
1996
Bericht
Theoretical studies of the interaction of water with DNA oligomers and proteins. Los Alamos National Laboratory, Los Alamos (1996)
1995
Bericht
Predicting B-DNA structure from sequence. Los Alamos National Lab. (LANL), Los Alamos, NM (United States) (1995), 9 S.
Bericht
Diffusion of a protein in configuration space. Los Alamos National Laboratory, Los Alalmos (1995), 29 S.
1993
Bericht
A new approach to calculate the hydration of DNA molecules. Los Alamos National Laboratory, Los Alamos (1993), 20 S.